NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425905 |
2gtj   |
6536 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gtj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.356
_Stereo_assign_list.Total_e_high_states 75.949
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 12 GLU QB 56 no 5.0 99.7 0.005 0.005 0.000 4 2 no 0.017 0 0
1 13 GLN QB 83 no 30.0 95.1 0.020 0.022 0.001 1 0 no 0.108 0 0
1 14 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ILE QG 30 no 100.0 99.9 2.234 2.237 0.003 8 3 no 0.099 0 0
1 16 LYS QD 63 no 25.0 21.6 0.001 0.004 0.003 3 0 no 0.145 0 0
1 18 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 18 LYS QE 17 no 75.0 99.8 0.073 0.073 0.000 10 0 no 0.049 0 0
1 18 LYS QG 24 no 5.0 100.0 0.006 0.006 0.000 9 1 no 0.006 0 0
1 19 PHE QB 5 no 100.0 99.9 4.860 4.865 0.005 23 13 no 0.110 0 0
1 21 LEU QB 41 no 100.0 99.5 1.887 1.896 0.009 6 0 no 0.202 0 0
1 21 LEU QD 6 no 100.0 99.9 3.415 3.417 0.002 22 6 no 0.190 0 0
1 24 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 PRO QD 68 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.093 0 0
1 24 PRO QG 81 no 65.0 99.4 0.052 0.052 0.000 1 0 no 0.067 0 0
1 26 GLN QB 80 no 100.0 100.0 0.780 0.780 0.000 1 0 no 0.000 0 0
1 26 GLN QG 43 no 100.0 100.0 0.983 0.983 0.000 6 2 no 0.073 0 0
1 27 VAL QG 9 no 55.0 100.0 0.024 0.024 0.000 19 6 no 0.000 0 0
1 29 HIS QB 11 no 100.0 99.7 2.209 2.216 0.007 15 1 no 0.111 0 0
1 30 LEU QB 45 no 100.0 100.0 1.956 1.956 0.001 6 5 no 0.038 0 0
1 30 LEU QD 37 no 15.0 100.0 0.002 0.002 0.000 7 3 no 0.000 0 0
1 32 LYS QB 62 no 100.0 99.7 0.621 0.623 0.002 3 0 no 0.114 0 0
1 32 LYS QG 32 no 100.0 99.9 0.853 0.853 0.000 7 0 no 0.054 0 0
1 34 CYS QB 35 no 20.0 99.9 0.123 0.123 0.000 7 2 no 0.027 0 0
1 35 CYS QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ASP QB 40 no 100.0 99.1 0.540 0.545 0.005 6 0 no 0.114 0 0
1 37 VAL QG 3 no 100.0 98.8 0.239 0.242 0.003 29 6 no 0.239 0 0
1 38 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 LYS QG 71 no 70.0 99.8 0.961 0.963 0.002 2 2 no 0.192 0 0
1 39 GLY QA 22 no 100.0 99.7 1.815 1.819 0.005 10 7 no 0.192 0 0
1 40 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 ASN QB 77 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.212 0 0
1 43 GLU QB 26 no 100.0 99.6 0.731 0.735 0.003 9 5 no 0.089 0 0
1 43 GLU QG 52 no 5.0 88.3 0.002 0.002 0.000 4 0 no 0.043 0 0
1 44 LEU QB 15 no 100.0 99.5 4.619 4.641 0.022 12 2 no 0.196 0 0
1 44 LEU QD 4 no 80.0 91.4 0.034 0.037 0.003 28 5 no 0.252 0 0
1 45 SER QB 27 no 30.0 97.5 0.031 0.032 0.001 8 0 no 0.056 0 0
1 46 PHE QB 14 no 100.0 99.9 4.508 4.512 0.004 13 3 no 0.101 0 0
1 47 LYS QB 70 no 45.0 100.0 0.983 0.984 0.000 2 2 no 0.056 0 0
1 47 LYS QG 67 no 100.0 99.9 0.979 0.980 0.001 2 0 no 0.082 0 0
1 48 GLN QB 76 no 5.0 93.3 0.004 0.005 0.000 1 0 no 0.053 0 0
1 48 GLN QG 66 no 60.0 99.1 0.141 0.142 0.001 2 0 no 0.085 0 0
1 50 GLU QB 10 no 50.0 99.4 0.142 0.143 0.001 16 4 no 0.061 0 0
1 50 GLU QG 85 no 95.0 96.6 0.000 0.000 0.000 1 1 no 0.056 0 0
1 51 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.032 0 0
1 52 ILE QG 23 no 100.0 99.9 3.351 3.354 0.003 9 0 no 0.069 0 0
1 53 GLU QB 36 no 100.0 98.1 0.656 0.668 0.013 7 3 no 0.135 0 0
1 53 GLU QG 38 no 100.0 0.0 0.000 0.001 0.001 7 5 no 0.038 0 0
1 54 ILE QG 18 no 100.0 99.9 1.326 1.328 0.002 10 1 no 0.112 0 0
1 55 ILE QG 20 no 100.0 99.5 0.932 0.936 0.005 10 6 no 0.240 0 0
1 56 ARG QB 46 no 100.0 99.9 0.005 0.005 0.000 6 6 no 0.110 0 0
1 56 ARG QD 44 no 10.0 37.5 0.001 0.002 0.001 6 3 no 0.063 0 0
1 56 ARG QG 55 no 10.0 95.8 0.023 0.024 0.001 4 2 no 0.106 0 0
1 57 ILE QG 60 no 90.0 100.0 0.085 0.085 0.000 3 0 no 0.018 0 0
1 59 ASP QB 54 no 100.0 99.9 1.888 1.890 0.002 4 2 no 0.106 0 0
1 60 ASN QB 75 no 75.0 100.0 0.448 0.448 0.000 1 0 no 0.043 0 0
1 62 GLU QB 64 no 35.0 100.0 0.054 0.054 0.000 3 3 no 0.000 0 0
1 62 GLU QG 53 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.158 0 0
1 63 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 LYS QB 50 no 90.0 100.0 0.077 0.077 0.000 5 1 no 0.000 0 0
1 64 LYS QE 51 no 85.0 99.8 1.081 1.083 0.002 5 4 no 0.158 0 0
1 64 LYS QG 25 no 100.0 99.7 1.633 1.637 0.004 9 5 no 0.124 0 0
1 65 TRP QB 13 no 100.0 98.1 0.158 0.161 0.003 14 1 no 0.175 0 0
1 66 LEU QB 31 no 100.0 100.0 1.846 1.847 0.000 8 4 no 0.052 0 0
1 66 LEU QD 1 no 85.0 89.7 0.111 0.124 0.013 40 17 no 0.239 0 0
1 67 GLY QA 8 no 100.0 100.0 5.903 5.903 0.001 19 4 no 0.063 0 0
1 68 ARG QB 16 no 100.0 95.1 0.199 0.210 0.010 11 0 no 0.130 0 0
1 68 ARG QD 29 no 70.0 94.7 0.009 0.010 0.001 8 1 no 0.077 0 0
1 68 ARG QG 42 no 100.0 99.6 2.742 2.752 0.010 6 2 no 0.124 0 0
1 71 ARG QB 59 no 85.0 99.9 0.984 0.985 0.001 3 0 no 0.058 0 0
1 71 ARG QD 65 no 65.0 99.7 0.454 0.456 0.002 2 0 no 0.097 0 0
1 72 GLY QA 34 no 100.0 97.1 0.264 0.271 0.008 7 2 no 0.116 0 0
1 73 SER QB 19 no 100.0 78.6 0.051 0.065 0.014 10 2 no 0.155 0 0
1 74 TYR QB 7 no 100.0 97.7 4.255 4.357 0.101 20 3 no 0.329 0 0
1 75 GLY QA 12 no 100.0 98.4 0.476 0.484 0.008 15 6 no 0.243 0 0
1 76 TYR QB 21 no 100.0 100.0 2.514 2.515 0.001 10 7 no 0.043 0 0
1 78 LYS QB 73 no 100.0 100.0 0.892 0.892 0.000 1 0 no 0.000 0 0
1 78 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 LYS QG 39 no 100.0 97.3 1.387 1.426 0.039 6 0 no 0.246 0 0
1 82 VAL QG 2 no 100.0 99.4 3.466 3.485 0.019 39 2 no 0.289 0 0
1 83 GLU QB 57 no 100.0 100.0 1.523 1.523 0.000 3 0 no 0.039 0 0
1 83 GLU QG 49 no 100.0 99.9 0.593 0.593 0.001 5 1 no 0.042 0 0
1 84 ILE QG 47 no 100.0 99.6 0.154 0.155 0.001 5 0 no 0.061 0 0
1 85 ASP QB 33 no 20.0 99.8 0.209 0.209 0.000 7 2 no 0.045 0 0
1 86 TYR QB 48 no 95.0 36.0 0.001 0.001 0.001 5 1 no 0.129 0 0
1 87 ASP QB 84 no 15.0 66.1 0.002 0.002 0.001 1 1 no 0.129 0 0
stop_
save_
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